Table 3. List of Pose-Dependent Interaction Features Calculated for the GRADE Variant.

descriptor vector element index	featurea	section
13	HBA coverage sum.	environment HBA/HBD coverage
14	HBA coverage max. sum
15	HBD coverage sum
16	HBD coverage max. sum
17	PI ↔ AR interaction score sum	GRAIL feature interaction scoresb
18	PI ↔ AR score max. sum
19	AR ↔ PI score sum
20	AR ↔ PI score max. sum
21	H ↔ H score sum
22	H ↔ H score max. sum
23	AR ↔ AR score sum
24	AR ↔ AR score max. sum
25	HBD ↔ HBA score sum
26	HBD ↔ HBA score max. sum
27	HBA ↔ HBD score sum
28	HBA ↔ HBD score max. sum
29	XBD ↔ XBA score sum
30	XBD ↔ XBA score max. sum
31	electrostatic potential	energies/forces
32	sum of pairwise electrostatic forces
33	VdW attraction
34	VdW repulsion

^aHBA = H-bond acceptors, HBD = H-bond donors, PI = positively ionized groups, NI = negatively ionized groups, AR = aromatic rings, H = hydrophobic atoms, XBD = halogen-bond donors, XBA = halogen-bond acceptors..

^bFirst listed pharm. feature type denotes ligand features of that type, second pharm. feature type, the corresponding features of the binding site environment.